4-[7-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-bis[(E)-2-thiophen-2-ylethenyl]phenyl]-9,9-dioctylfluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole

C123H144N2OS2 — CID 90394854

About 4-[7-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-bis[(E)-2-thiophen-2-ylethenyl]phenyl]-9,9-dioctylfluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole

4-[7-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-bis[(E)-2-thiophen-2-ylethenyl]phenyl]-9,9-dioctylfluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole (PubChem CID 90394854) has the molecular formula C123H144N2OS2 and a molecular weight of 1730.65 g/mol. Its IUPAC name is 4-[7-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-bis[(E)-2-thiophen-2-ylethenyl]phenyl]-9,9-dioctylfluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole.

Molecular Properties

• Compound Name: 4-[7-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-bis[(E)-2-thiophen-2-ylethenyl]phenyl]-9,9-dioctylfluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole
• PubChem CID: 90394854
• Molecular Formula: C123H144N2OS2
• Molecular Weight: 1730.65 g/mol
• Exact Mass: 1729.07
• IUPAC Name: 4-[7-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-bis[(E)-2-thiophen-2-ylethenyl]phenyl]-9,9-dioctylfluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5cc(/C=C/c6cccs6)c(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6cc(-c8ccc(-c9ccccc9)c9nonc89)ccc6-7)cc5/C=C/c5cccs5)ccc3-4)cc21
• InChI: InChI=1S/C123H144N2OS2/c1-7-13-19-25-31-43-75-121(76-44-32-26-20-14-8-2)113-85-93(91-51-39-37-40-52-91)59-67-105(113)106-68-60-94(86-114(106)121)95-61-69-107-109-71-63-99(89-117(109)122(115(107)87-95,77-45-33-27-21-15-9-3)78-46-34-28-22-16-10-4)111-83-97(58-66-102-56-50-82-128-102)112(84-96(111)57-65-101-55-49-81-127-101)100-64-72-110-108-70-62-98(104-74-73-103(92-53-41-38-42-54-92)119-120(104)125-126-124-119)88-116(108)123(118(110)90-100,79-47-35-29-23-17-11-5)80-48-36-30-24-18-12-6/h37-42,49-74,81-90H,7-36,43-48,75-80H2,1-6H3/b65-57+,66-58+
• InChIKey: WLOXFMKJELLFOC-SAPAPHIBSA-N
• XLogP: 38.99
• TPSA: 38.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 52
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1730.65
LogP ≤ 5	38.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-bis[(E)-2-thiophen-2-ylethenyl]phenyl]-9,9-dioctylfluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole?

The IUPAC name of 4-[7-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-bis[(E)-2-thiophen-2-ylethenyl]phenyl]-9,9-dioctylfluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole (CID 90394854) is 4-[7-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-bis[(E)-2-thiophen-2-ylethenyl]phenyl]-9,9-dioctylfluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole.

What is the SMILES notation for 4-[7-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-bis[(E)-2-thiophen-2-ylethenyl]phenyl]-9,9-dioctylfluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole?

The canonical SMILES for 4-[7-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-bis[(E)-2-thiophen-2-ylethenyl]phenyl]-9,9-dioctylfluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5cc(/C=C/c6cccs6)c(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6cc(-c8ccc(-c9ccccc9)c9nonc89)ccc6-7)cc5/C=C/c5cccs5)ccc3-4)cc21.

What is the InChIKey of 4-[7-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-bis[(E)-2-thiophen-2-ylethenyl]phenyl]-9,9-dioctylfluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole?

The InChIKey is WLOXFMKJELLFOC-SAPAPHIBSA-N. The full InChI is InChI=1S/C123H144N2OS2/c1-7-13-19-25-31-43-75-121(76-44-32-26-20-14-8-2)113-85-93(91-51-39-37-40-52-91)59-67-105(113)106-68-60-94(86-114(106)121)95-61-69-107-109-71-63-99(89-117(109)122(115(107)87-95,77-45-33-27-21-15-9-3)78-46-34-28-22-16-10-4)111-83-97(58-66-102-56-50-82-128-102)112(84-96(111)57-65-101-55-49-81-127-101)100-64-72-110-108-70-62-98(104-74-73-103(92-53-41-38-42-54-92)119-120(104)125-126-124-119)88-116(108)123(118(110)90-100,79-47-35-29-23-17-11-5)80-48-36-30-24-18-12-6/h37-42,49-74,81-90H,7-36,43-48,75-80H2,1-6H3/b65-57+,66-58+.

What are the key properties of 4-[7-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-bis[(E)-2-thiophen-2-ylethenyl]phenyl]-9,9-dioctylfluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole?

4-[7-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-bis[(E)-2-thiophen-2-ylethenyl]phenyl]-9,9-dioctylfluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole has a molecular weight of 1730.65 g/mol, XLogP of 38.99, 52 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-bis[(E)-2-thiophen-2-ylethenyl]phenyl]-9,9-dioctylfluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 90394854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).